MMsINC Database Search


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MMsINC code: MMs02181502

Type: Neutral
Formula: C₉H₁₀O

SMILES:

OC1(Cc2c1cccc2)C

InChI:

InChI=1/C9H10O/c1-9(10)6-7-4-2-3-5-8(7)9/h2-5,10H,6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9391 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.66698	SlogP: 1.76167	Reactive groups: 0

Topological Properties
Globularity: 0.147415	Sterimol/B1: 2.41205	Sterimol/B2: 3.50507	Sterimol/B3: 4.1457
Sterimol/B4: 4.22403	Sterimol/L: 9.93304

Surface and Volume Properties
Accessible surface: 329.044	Positive charged surface: 175.542	Negative charged surface: 117.627	Volume: 143.5
Hydrophobic surface: 266.541	Hydrophilic surface: 62.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.